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IBS-ZINC06658636

 MMsINC code: MMs01959415
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S1C2N(C(C(=O)NC(C(=O)NCCOC)C)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C19H25N3O4S/c1-11(15(23)20-9-10-26-4)21-16(24)14-19(2,3)27-18-13-8-6-5-7-12(13)17(25)22(14)18/h5-8,11,14,18H,9-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.03828  SlogP: 1.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040159  Sterimol/B1: 2.47435  Sterimol/B2: 3.59178  Sterimol/B3: 4.62131
  Sterimol/B4: 7.14091  Sterimol/L: 20.2009 
 
 Surface and Volume Properties
  Accessible surface: 652.882  Positive charged surface: 437.767  Negative charged surface: 215.115  Volume: 367.875
  Hydrophobic surface: 482.47  Hydrophilic surface: 170.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.